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CHEBI:191686 - Neoisoliquiritin

Default Structure
ChEBI IDCHEBI:191686
ChEBI NameNeoisoliquiritin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O9
Net Charge0
Average Mass418.398
Monoisotopic Mass418.12638
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
InChIKeyXQWFHGOIUZFQPJ-LXGDFETPSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Neoisoliquiritin (CHEBI:191686) is a flavonoids (CHEBI:72544)
Neoisoliquiritin (CHEBI:191686) is a glycoside (CHEBI:24400)
IUPAC Name 
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Manual XrefsDatabases
24534123ChemSpider
Registry NumbersSources
CAS:59122-93-9ChemIDplus